2-Mercaptobenzo[d]thiazole-6-carbonitrile

Introduction

CAS No. :	315228-79-6	MDL No. :	MFCD11845316
Formula :	C8H4N2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XRIDVJQTZRUCDJ-UHFFFAOYSA-N
M.W :	192.26	Pubchem ID :	22029197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.59
TPSA :	103.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.223 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0216 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.13 mg/ml ; 0.000678 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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